methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate

C22H27NO4 — CID 15812091

IUPACmethyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate
SMILESCCCCO[C@H]1C[C@H](C(=O)OC)N(C(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C22H27NO4/c1-3-4-15-26-20-16-19(22(24)25-2)23(27-20)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-21H,3-4,15-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyCSHFPQKCTMJYGR-WOJBJXKFSA-N
MW369.46 g/mol
LogP4.10
Rot. Bonds8

About methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate

methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate (PubChem CID 15812091) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate
PubChem CID15812091
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namemethyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate
SMILESCCCCO[C@H]1C[C@H](C(=O)OC)N(C(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C22H27NO4/c1-3-4-15-26-20-16-19(22(24)25-2)23(27-20)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-21H,3-4,15-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyCSHFPQKCTMJYGR-WOJBJXKFSA-N
XLogP4.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 54060167
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CID 163261886
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate
CID 23381501
methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate
CID 10759552
cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate
CID 15482916
N-(3-butoxypropyl)-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 86999291
[(2R,3aR,4S,6S)-6-butoxy-2-formyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
CID 100963005
butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
CID 71204712
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843
methyl 4-hydroxy-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 85397681

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate?
The IUPAC name of methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate (CID 15812091) is methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate is CCCCO[C@H]1C[C@H](C(=O)OC)N(C(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate?
The InChIKey is CSHFPQKCTMJYGR-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-4-15-26-20-16-19(22(24)25-2)23(27-20)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-21H,3-4,15-16H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate?
methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 15812091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).